1-[(2-fluoro-3-nitrophenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole

C15H16FN3O2 — CID 107348571

IUPAC1-[(2-fluoro-3-nitrophenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole
SMILESCc1nc2c(n1Cc1cccc([N+](=O)[O-])c1F)CCCC2
InChIInChI=1S/C15H16FN3O2/c1-10-17-12-6-2-3-7-13(12)18(10)9-11-5-4-8-14(15(11)16)19(20)21/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyPHSGTQJWWIUVEQ-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.17
Rot. Bonds3

About 1-[(2-fluoro-3-nitrophenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole

1-[(2-fluoro-3-nitrophenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 107348571) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is 1-[(2-fluoro-3-nitrophenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

Compound Name1-[(2-fluoro-3-nitrophenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole
PubChem CID107348571
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name1-[(2-fluoro-3-nitrophenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole
SMILESCc1nc2c(n1Cc1cccc([N+](=O)[O-])c1F)CCCC2
InChIInChI=1S/C15H16FN3O2/c1-10-17-12-6-2-3-7-13(12)18(10)9-11-5-4-8-14(15(11)16)19(20)21/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyPHSGTQJWWIUVEQ-UHFFFAOYSA-N
XLogP3.17
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-fluoro-3-nitrophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazole
CID 107348570
3-[(2-fluoro-3-nitrophenyl)methyl]-2-methylimidazole-4-carboxylic acid
CID 107349892
3-[(2-fluoro-3-nitrophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 107348553
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 116626720
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol
CID 107348421
(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol
CID 107350606
1-[(2,5-dichlorophenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 116626515
1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 107350130
1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine
CID 107350272
3,5-dibromo-1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole
CID 107350441
1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperazine-2,3-dione
CID 107348517
1-[(2-fluoro-3-nitrophenyl)methyl]-N,N-dimethylpiperidin-3-amine
CID 107348352

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-3-nitrophenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole?
The IUPAC name of 1-[(2-fluoro-3-nitrophenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole (CID 107348571) is 1-[(2-fluoro-3-nitrophenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole.
What is the SMILES notation for 1-[(2-fluoro-3-nitrophenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole?
The canonical SMILES for 1-[(2-fluoro-3-nitrophenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole is Cc1nc2c(n1Cc1cccc([N+](=O)[O-])c1F)CCCC2.
What is the InChIKey of 1-[(2-fluoro-3-nitrophenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole?
The InChIKey is PHSGTQJWWIUVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-10-17-12-6-2-3-7-13(12)18(10)9-11-5-4-8-14(15(11)16)19(20)21/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of 1-[(2-fluoro-3-nitrophenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole?
1-[(2-fluoro-3-nitrophenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 289.31 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-3-nitrophenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 107348571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).